N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C17H21N3O2S — CID 110356793

IUPACN-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)NCCCCNC(=O)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C17H21N3O2S/c1-12-15(16(22)19-11-7-6-10-18-13(2)21)23-17(20-12)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyAAGIIDCRVRJVHI-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.76
Rot. Bonds7

About N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 110356793) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID110356793
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCC(=O)NCCCCNC(=O)c1sc(-c2ccccc2)nc1C
InChIInChI=1S/C17H21N3O2S/c1-12-15(16(22)19-11-7-6-10-18-13(2)21)23-17(20-12)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyAAGIIDCRVRJVHI-UHFFFAOYSA-N
XLogP2.76
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-(N-methylanilino)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 27746890
4-methyl-N-[3-(2-methylpropoxy)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 18276457
N-[2-(2-hydroxyphenyl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110427150
N-[(4-acetamidophenyl)methyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 24628898
2-(4-methoxyphenyl)-4-methyl-N-(3-phenoxypropyl)-1,3-thiazole-5-carboxamide
CID 22830449
N-[2-(4-methoxyphenoxy)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 26710485
2-(4-fluorophenyl)-N-(5-hydroxypentyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788207
2-(4-chlorophenyl)-4-methyl-N-[3-(methylamino)propyl]-1,3-thiazole-5-carboxamide
CID 119432753
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 86938825
2-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 14318557
4-methyl-N-[2-(6-oxopyridazin-1-yl)ethyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 42226635
3-[(4-methyl-2-pyridin-4-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 82032619

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 110356793) is N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is CC(=O)NCCCCNC(=O)c1sc(-c2ccccc2)nc1C.
What is the InChIKey of N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is AAGIIDCRVRJVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-15(16(22)19-11-7-6-10-18-13(2)21)23-17(20-12)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidobutyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 110356793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).